ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate

C18H16N4O6S3 — CID 3686514

About ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3686514) has the molecular formula C18H16N4O6S3 and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 3686514
• Molecular Formula: C18H16N4O6S3
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.02
• IUPAC Name: ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(NC(=O)c2ccc(C(=O)Nc3nc(C(=O)OCC)cs3)s2)n1
• InChI: InChI=1S/C18H16N4O6S3/c1-3-27-15(25)9-7-29-17(19-9)21-13(23)11-5-6-12(31-11)14(24)22-18-20-10(8-30-18)16(26)28-4-2/h5-8H,3-4H2,1-2H3,(H,19,21,23)(H,20,22,24)
• InChIKey: MMYSNCPZUQKYHZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 3686514) is ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccc(C(=O)Nc3nc(C(=O)OCC)cs3)s2)n1.

What is the InChIKey of ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is MMYSNCPZUQKYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S3/c1-3-27-15(25)9-7-29-17(19-9)21-13(23)11-5-6-12(31-11)14(24)22-18-20-10(8-30-18)16(26)28-4-2/h5-8H,3-4H2,1-2H3,(H,19,21,23)(H,20,22,24).

What are the key properties of ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate?

ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3686514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).